Re: [Wien] How to select the appropriate nband in hybrid functionals calculations

[Wien] How to select the appropriate nband in hybrid functionals calculations Dear Prof. Tran and Prof. Abo, Thank you very much for your kindly reply. The 4*4*1 supercell (including 64 atoms) I want to calculate is really large. When I set the h-BN monolayer 3*3*1 supercell including 36 atoms

[Wien] How to select the appropriate nband in hybrid functionals calculations

Dear Prof. Tran and Prof. Abo, Thank you very much for your kindly reply. The 4*4*1 supercell (including 64 atoms) I want to calculate is really large. When I set the h-BN monolayer 3*3*1 supercell including 36 atoms, the calculation can be successfully completed. At present, I am doing a c

Re: [Wien] How to select the appropriate nband in hybrid functionals calculations

M To: wien Subject: [Wien] How to select the appropriate nband in hybrid functionals calculations Dear Prof. Fabien， Thank you very much for reading and helping to solve my question. I opened the file output.log, and there was only one line in it: > stop error I found the output.log file f

Re: [Wien] How to select the appropriate nband in hybrid functionals calculations

en] How to select the appropriate nband in hybrid functionals calculations Dear Prof. Fabien, Thank you very much for reading and helping to solve my question. I opened the file output.log, and there was only one line in it: > stop error I found the output.log file for a previous successf

Re: [Wien] How to select the appropriate nband in hybrid functionals calculations

Not sure if it is related, but the updates list at [1] under VERSION_17.1: 30.6.2017 mentions an improvement or fix related to the hf stop message: SRC_hf: hf.f "stop message" only for myid=0 In your email below, if the directory is correct in that you are using WIEN2k 14 (14.1 or 14.2), you

[Wien] How to select the appropriate nband in hybrid functionals calculations

Dear Prof. Fabien?? Thank you very much for reading and helping to solve my question. I opened the file output.log, and there was only one line in it: >   stop error I found the output.log file for a previous successful example of hybrid functional computation, which shows the following:

Re: [Wien] How to select the appropriate nband in hybrid functionals calculations

Hello, ​ There is probably an error message also in output.log. What is it? From: Wien on behalf of Yifan Ding Sent: Friday, May 14, 2021 5:31 PM To: wien Subject: [Wien] How to select the appropriate nband in hybrid functionals calculations Dear Wien2k

[Wien] How to select the appropriate nband in hybrid functionals calculations

Dear Wien2k developers?? When I tried to do hybrid functional calculation (YS-PBE0) on h-BN monolayer which was set a 4*4*1 supercell including 30 B atoms and 34 N atoms?? all calculated attempts went wrong in the first loop. The following content comes from case.dayfile?? >   lcore       (0

[Wien] How to select the appropriate nband in hybrid functionals calculations

Dear Prof. Blaha?? Thank you very much for your kindly reply. While browsing previous discussions, I noticed that the DOS energy range of LDA/GGA calculation is determined by case.in1, and the DOS energy range of hybrid functional calculation has nothing to do with case.in1, but is related t